FLP

LA-LB distance (d/Å): 1.725

hydride affinity (ΔG°H⁻/eV):-3.97

proton affinity (ΔG°H⁺/eV):8.68

HOMO-LUMO Gap (ΔE_g/eV): 8.04

hardness of LA (η/eV):0.148

softness of LA (S/eV):3.386

CM5 charge of LA (e): -0.23

CM5 charge of LB (e): -0.24

xyz coordinates: Download

FLP_H₂

LA-LB distance (d/Å): 2.877

Electronic energy of H₂ binding, ΔE = -3.3 kcal/mol

Ethalpy of H₂ binding, ΔH° = 4.6 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 10.7 kcal/mol

xyz coordinates: Download

FLP_CO₂

LA-LB distance (d/Å): 2.888

Electronic energy of H₂ binding, ΔE = -2.2 kcal/mol

Ethalpy of H₂ binding, ΔH° = -0.3 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 11.3 kcal/mol

xyz coordinates: Download

FLP_H₂O

LA-LB distance (d/Å): 3.041

Electronic energy of H₂ binding, ΔE = -20.8 kcal/mol

Ethalpy of H₂ binding, ΔH° = -18.8 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -8.1 kcal/mol

xyz coordinates: Download

FLP_H₂CO

LA-LB distance (d/Å): 2.990

Electronic energy of H₂ binding, ΔE = -30.8 kcal/mol

Ethalpy of H₂ binding, ΔH° = -27.2 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -13.7 kcal/mol

xyz coordinates: Download

FLP_HCOOH

LA-LB distance (d/Å): 3.167

Electronic energy of H₂ binding, ΔE = -27.9 kcal/mol

Ethalpy of H₂ binding, ΔH° = -25.3 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -12.7 kcal/mol

xyz coordinates: Download

FLP_CH₃OH

LA-LB distance (d/Å): 3.003

Electronic energy of H₂ binding, ΔE = -23.4 kcal/mol

Ethalpy of H₂ binding, ΔH° = -21.9 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -10.7 kcal/mol

xyz coordinates: Download